(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride

C31H33Cl4N5O3 — CID 160653754

IUPAC(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride
SMILESCOc1cc(OC)c(Oc2ccccc2-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl.Cl.Cl.Cl
InChIInChI=1S/C31H30ClN5O3.3ClH/c1-38-28-17-29(39-2)30(16-25(28)32)40-27-6-4-3-5-24(27)26-20-37-14-10-23(15-31(37)35-26)36-13-9-22(19-36)34-18-21-7-11-33-12-8-21;;;/h3-8,10-12,14-17,20,22,34H,9,13,18-19H2,1-2H3;3*1H/t22-;;;/m0.../s1
InChIKeyRRUALLJKTFWWMY-NNUMAELLSA-N
MW665.45 g/mol
LogP7.49
Rot. Bonds9

About (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride

(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride (PubChem CID 160653754) has the molecular formula C31H33Cl4N5O3 and a molecular weight of 665.45 g/mol. Its IUPAC name is (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride
PubChem CID160653754
Molecular FormulaC31H33Cl4N5O3
Molecular Weight665.45 g/mol
Exact Mass663.13
IUPAC Name(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride
SMILESCOc1cc(OC)c(Oc2ccccc2-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl.Cl.Cl.Cl
InChIInChI=1S/C31H30ClN5O3.3ClH/c1-38-28-17-29(39-2)30(16-25(28)32)40-27-6-4-3-5-24(27)26-20-37-14-10-23(15-31(37)35-26)36-13-9-22(19-36)34-18-21-7-11-33-12-8-21;;;/h3-8,10-12,14-17,20,22,34H,9,13,18-19H2,1-2H3;3*1H/t22-;;;/m0.../s1
InChIKeyRRUALLJKTFWWMY-NNUMAELLSA-N
XLogP7.49
TPSA73.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.45
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride?
The IUPAC name of (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride (CID 160653754) is (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride.
What is the SMILES notation for (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride?
The canonical SMILES for (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride is COc1cc(OC)c(Oc2ccccc2-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl.Cl.Cl.Cl.
What is the InChIKey of (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride?
The InChIKey is RRUALLJKTFWWMY-NNUMAELLSA-N. The full InChI is InChI=1S/C31H30ClN5O3.3ClH/c1-38-28-17-29(39-2)30(16-25(28)32)40-27-6-4-3-5-24(27)26-20-37-14-10-23(15-31(37)35-26)36-13-9-22(19-36)34-18-21-7-11-33-12-8-21;;;/h3-8,10-12,14-17,20,22,34H,9,13,18-19H2,1-2H3;3*1H/t22-;;;/m0.../s1.
What are the key properties of (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride?
(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride has a molecular weight of 665.45 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride is sourced from PubChem (CID 160653754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).